2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H24BFO5S — CID 155639911

IUPAC2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C20H24BFO5S/c1-19(2)20(3,4)27-21(26-19)17-12-14(13-28(5,23)24)6-11-18(17)25-16-9-7-15(22)8-10-16/h6-12H,13H2,1-5H3
InChIKeyOSJAXWQSHUUKPW-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.46
Rot. Bonds5

About 2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 155639911) has the molecular formula C20H24BFO5S and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID155639911
Molecular FormulaC20H24BFO5S
Molecular Weight406.28 g/mol
Exact Mass406.14
IUPAC Name2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C20H24BFO5S/c1-19(2)20(3,4)27-21(26-19)17-12-14(13-28(5,23)24)6-11-18(17)25-16-9-7-15(22)8-10-16/h6-12H,13H2,1-5H3
InChIKeyOSJAXWQSHUUKPW-UHFFFAOYSA-N
XLogP3.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 155639911) is 2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2)OC1(C)C.
What is the InChIKey of 2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OSJAXWQSHUUKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BFO5S/c1-19(2)20(3,4)27-21(26-19)17-12-14(13-28(5,23)24)6-11-18(17)25-16-9-7-15(22)8-10-16/h6-12H,13H2,1-5H3.
What are the key properties of 2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 406.28 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 155639911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).